1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 667880
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)OC)F)CC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(=O)N(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22F2N2O2/c1-26-18-6-5-16(19(22)12-18)14-23-8-7-20(25)24(10-9-23)13-15-3-2-4-17(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: FQMROTZITUDZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-(2-fluoro-4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8804684
• LogD (pH = 7.4): 2.8954022
• Log P: 2.950729
• 摩尔折射率: 96.5399 cm^3
• 极化性: 36.672398 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4